|
Menu

COCONUT Compound

Patchouli alcohol

CNP0228555.3 · C15H26O · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

NamePatchouli alcohol
IUPAC Name(1~{R},3~{R},6~{S},7~{S},8~{S})-2,2,6,8-tetramethyltricyclo[5.3.1.0^{3,8}]undecan-3-ol
COCONUT IDCNP0228555.3
CAS5986-55-0
InChIKeyGGHMUJBZYLPWFD-CUZKYEQNSA-N
InChIInChI=1S/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m0/s1
SMILESC[C@H]1CC[C@@]2(O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@H]1C3

Properties

Molecular FormulaC15H26O
Molecular Weight222.37
Exact Mass222.19837
Log P (ALogP)3.61
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds0
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.66
NP-likeness2.74

Classification

NP PathwayTerpenoids
NP SuperclassSesquiterpenoids
NP ClassPatchoulane sesquiterpenoids
Chemical SuperclassOrganic oxygen compounds
Chemical ClassOrganooxygen compounds
Chemical SubclassAlcohols and polyols

Reported in GR-MAPs Plants

Valeriana jatamansi as “Valeriana jatamansi” in COCONUT

References (17)

  1. 10.1002/(SICI)1099-1026(199703)12:2<123::AID-FFJ613>3.0.CO;2-4
  2. 10.1002/(SICI)1099-1026(199709/10)12:5<359::AID-FFJ660>3.0.CO;2-G
  3. 10.1002/JHRC.1240060414
  4. 10.1016/0003-9861(87)90425-5
  5. 10.1016/0031-9422(95)00022-Y
  6. 10.1016/J.ACTATROPICA.2013.04.011
  7. 10.1016/J.BSE.2003.12.009
  8. 10.1016/S0944-7113(99)80041-5
  9. 10.1016/j.ymben.2014.04.001
  10. 10.1080/10412905.1989.9697758
  11. 10.1080/10412905.1993.9698276
  12. 10.1080/10575639508043184
  13. 10.1155/2014/614187
  14. 10.1186/s12934-019-1127-8
  15. 10.1248/CPB.37.345
  16. 10.1248/YAKUSHI1947.107.3_209
  17. 10.1271/BBB1961.52.2961

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.